GENERAL INFO

Title: 000171715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 N 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -671.258656315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4693 0.4924 0.3889 0.7836

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0637 -104.0843 -92.4905 -3.7446 1.3789 -2.5932

JOB |

Energies

Energy Value Units
SCF Done: -671.258650391 Eh
Zero-point correction 0.319364 Eh
Thermal correction to Energy 0.337520 Eh
Thermal correction to Enthalpy 0.338464 Eh
Thermal correction to Gibbs Free Energy 0.271006 Eh
Sum of electronic and zero-point Energies -670.939286 Eh
Sum of electronic and thermal Energies -670.921131 Eh
Sum of electronic and thermal Enthalpies -670.920187 Eh
Sum of electronic and thermal Free Energies -670.987644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3511 -0.5486 -0.4354 0.7835

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9331 -102.0347 -92.8937 6.0689 -0.6159 -3.0463

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